dimethyl 2-[2,2,6-trimethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate

C21H18F3NO5S3 — CID 2843963

IUPACdimethyl 2-[2,2,6-trimethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)C(F)(F)F)c3ccc(C)cc32)S1
InChIInChI=1S/C21H18F3NO5S3/c1-9-6-7-11-10(8-9)12(15(31)20(2,3)25(11)19(28)21(22,23)24)18-32-13(16(26)29-4)14(33-18)17(27)30-5/h6-8H,1-5H3
InChIKeyDFFOFNLBKZOAQY-UHFFFAOYSA-N
MW517.57 g/mol
LogP4.76
Rot. Bonds2

About dimethyl 2-[2,2,6-trimethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-[2,2,6-trimethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 2843963) has the molecular formula C21H18F3NO5S3 and a molecular weight of 517.57 g/mol. Its IUPAC name is dimethyl 2-[2,2,6-trimethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[2,2,6-trimethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID2843963
Molecular FormulaC21H18F3NO5S3
Molecular Weight517.57 g/mol
Exact Mass517.03
IUPAC Namedimethyl 2-[2,2,6-trimethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)C(F)(F)F)c3ccc(C)cc32)S1
InChIInChI=1S/C21H18F3NO5S3/c1-9-6-7-11-10(8-9)12(15(31)20(2,3)25(11)19(28)21(22,23)24)18-32-13(16(26)29-4)14(33-18)17(27)30-5/h6-8H,1-5H3
InChIKeyDFFOFNLBKZOAQY-UHFFFAOYSA-N
XLogP4.76
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.57
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2,2,6-trimethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-[2,2,6-trimethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (CID 2843963) is dimethyl 2-[2,2,6-trimethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[2,2,6-trimethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[2,2,6-trimethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)C(F)(F)F)c3ccc(C)cc32)S1.
What is the InChIKey of dimethyl 2-[2,2,6-trimethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is DFFOFNLBKZOAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO5S3/c1-9-6-7-11-10(8-9)12(15(31)20(2,3)25(11)19(28)21(22,23)24)18-32-13(16(26)29-4)14(33-18)17(27)30-5/h6-8H,1-5H3.
What are the key properties of dimethyl 2-[2,2,6-trimethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-[2,2,6-trimethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 517.57 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2,2,6-trimethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)quinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 2843963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).